ACCESSION: MSBNK-Eawag-EQ328452
RECORD_TITLE: Dienogest; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3284
CH$NAME: Dienogest
CH$NAME: 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H25NO2
CH$EXACT_MASS: 311.18853
CH$SMILES: C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O
CH$IUPAC: InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
CH$LINK: CAS
65928-58-7
CH$LINK: KEGG
D03799
CH$LINK: PUBCHEM
CID:68861
CH$LINK: INCHIKEY
AZFLJNIPTRTECV-FUMNGEBKSA-N
CH$LINK: CHEMSPIDER
62093
CH$LINK: COMPTOX
DTXSID80891478
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 356.1873
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1813
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-0093000000-b1ea74e40f8e85986825
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.035 C4H4N- 1 66.0349 0.72
80.0506 C5H6N- 1 80.0506 0.09
130.0173 C7H2N2O- 1 130.0173 0.53
131.0136 C8H3O2- 1 131.0139 -1.63
132.082 C9H10N- 1 132.0819 0.58
159.0815 C11H11O- 1 159.0815 0.07
161.0971 C11H13O- 1 161.0972 -0.43
173.0971 C12H13O- 1 173.0972 -0.28
199.1126 C14H15O- 1 199.1128 -1.4
211.1129 C15H15O- 1 211.1128 0.39
213.1284 C15H17O- 1 213.1285 -0.65
225.1283 C16H17O- 1 225.1285 -0.84
249.1284 C18H17O- 1 249.1285 -0.2
251.1443 C18H19O- 1 251.1441 0.6
264.1396 C18H18NO- 1 264.1394 0.88
267.139 C18H19O2- 1 267.1391 -0.2
269.155 C18H21O2- 1 269.1547 0.95
276.1397 C19H18NO- 1 276.1394 0.95
290.1553 C20H20NO- 1 290.155 0.9
292.1708 C20H22NO- 1 292.1707 0.49
310.1815 C20H24NO2- 1 310.1813 0.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
66.035 2625.8 2
80.0506 7853.3 6
130.0173 2815.3 2
131.0136 2607.3 2
132.082 16117.8 12
159.0815 7152.3 5
161.0971 3011.7 2
173.0971 79487.3 61
199.1126 5911 4
211.1129 2513.2 1
213.1284 1524.8 1
225.1283 7954.7 6
249.1284 2585.9 2
251.1443 11518.7 8
264.1396 2662.5 2
267.139 1496.4 1
269.155 65646.6 50
276.1397 7912.1 6
290.1553 11399 8
292.1708 1288416.4 999
310.1815 547144.4 424
//
